LAMMPS (22 Dec 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization

units           lj
dimension       2
atom_style      atomic

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box block 0 20 0 20 -0.1 0.1
create_box      1 box
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 800 atoms
  using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 5.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5
pair_modify     shift yes

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve
fix             2 all enforce2d

#dump           1 all atom 100 dump.min

#dump           2 all image 50 image.*.jpg type type #               zoom 1.6 adiam 1.5
#dump_modify    2 pad 4

#dump           3 all movie 50 movie.mpg type type #               zoom 1.6 adiam 1.5
#dump_modify    3 pad 4

thermo          100

run             1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   5             -2.461717       0              2.532033       5.0190509    
       100   3.2788864     -0.74311698     0              2.5316708      15.912832    
       200   3.3041082     -0.77000277     0              2.5299752      15.602653    
       300   3.3840228     -0.84859211     0              2.5312006      15.188203    
       400   3.3916063     -0.85694601     0              2.5304208      15.383853    
       500   3.3136053     -0.77935264     0              2.5301106      15.833296    
       600   3.3888915     -0.85213737     0              2.532518       15.162759    
       700   3.2123636     -0.67641846     0              2.5319297      16.31059     
       800   3.3016408     -0.76570603     0              2.5318077      15.639259    
       900   3.4621697     -0.92610292     0              2.5317391      14.773473    
      1000   3.3058424     -0.77076863     0              2.5309414      15.708171    
Loop time of 0.0572052 on 4 procs for 1000 steps with 800 atoms

Performance: 7551766.969 tau/day, 17480.942 timesteps/s, 13.985 Matom-step/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.02589    | 0.026828   | 0.027637   |   0.4 | 46.90
Neigh   | 0.012765   | 0.013029   | 0.013318   |   0.2 | 22.78
Comm    | 0.010211   | 0.011293   | 0.012482   |   0.8 | 19.74
Output  | 0.00014897 | 0.00015955 | 0.00018866 |   0.0 |  0.28
Modify  | 0.0025569  | 0.0026675  | 0.0027959  |   0.2 |  4.66
Other   |            | 0.003228   |            |       |  5.64

Nlocal:            200 ave         202 max         196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost:         170.25 ave         174 max         167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs:        1934.75 ave        1972 max        1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1

Total # of neighbors = 7739
Ave neighs/atom = 9.67375
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify    delay 0 every 1 check yes

#dump_modify    1 every 25

thermo          50
min_style       cg
minimize        0.0 1.0e-6 10000 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.175 | 4.175 | 4.175 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
      1000   3.3058424     -0.77076863     0              2.5309414      15.708171    
      1050   3.3058424     -2.8318266      0              0.46988351     1.5980106    
      1100   3.3058424     -2.8658339      0              0.43587618     1.7013061    
      1150   3.3058424     -2.8788056      0              0.42290443     1.6855503    
      1200   3.3058424     -2.8831122      0              0.41859789     1.6869035    
      1250   3.3058424     -2.8877971      0              0.413913       1.7276622    
      1300   3.3058424     -2.8887969      0              0.41291311     1.7424655    
      1350   3.3058424     -2.8888255      0              0.4128846      1.741987     
      1400   3.3058424     -2.888826       0              0.41288406     1.7425591    
      1450   3.3058424     -2.8888261      0              0.41288392     1.7429221    
      1500   3.3058424     -2.8888261      0              0.41288392     1.7429492    
      1550   3.3058424     -2.8888261      0              0.41288392     1.7429552    
      1600   3.3058424     -2.8888261      0              0.41288392     1.7429557    
      1650   3.3058424     -2.8888261      0              0.41288392     1.7429557    
      1652   3.3058424     -2.8888261      0              0.41288392     1.7429557    
Loop time of 0.0728828 on 4 procs for 652 steps with 800 atoms

99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
    -0.770768629298115  -2.88882614666143  -2.88882614666143
  Force two-norm initial, final = 1950.9513 9.2917037e-07
  Force max component initial, final = 374.09844 1.7586322e-07
  Final line search alpha, max atom move = 1 1.7586322e-07
  Iterations, force evaluations = 652 1299

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.044233   | 0.04451    | 0.044643   |   0.1 | 61.07
Neigh   | 0.0033751  | 0.0034632  | 0.0035196  |   0.1 |  4.75
Comm    | 0.0099763  | 0.010111   | 0.010384   |   0.2 | 13.87
Output  | 0.00013929 | 0.00015198 | 0.00018541 |   0.0 |  0.21
Modify  | 0.00058157 | 0.00060345 | 0.00062563 |   0.0 |  0.83
Other   |            | 0.01404    |            |       | 19.27

Nlocal:            200 ave         202 max         196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost:          172.5 ave         175 max         169 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs:           1757 ave        1793 max        1721 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 7028
Ave neighs/atom = 8.785
Neighbor list builds = 59
Dangerous builds = 0
Total wall time: 0:00:00
